{"title":"Topological and site disorder in boron nitride networks.","authors":"Angus Heafield, Mark Wilson","doi":"10.1088/1361-648X/ad882d","DOIUrl":null,"url":null,"abstract":"<p><p>Amorphous boron nitride (a-BN) is modelled over a wide range of densities using a relatively simple potential model augmented with site charges. The local topology (defined, for example, through the total nearest-neighbour coordination number), appears near-constant across a wide range of densities and site charges. Furthermore,<i>total</i>scattering and<i>total</i>pair distribution functions also show few changes as a function of either density or site charge. Variation of the site charges directly controls the level of site (rather than topological) disorder meaning that although total pair functions may be near-constant, the underlying partial contributions may be very different. Direct contact is made with both experiment and (more recent) density-functional theory-based modelling work.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics: Condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1088/1361-648X/ad882d","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
Amorphous boron nitride (a-BN) is modelled over a wide range of densities using a relatively simple potential model augmented with site charges. The local topology (defined, for example, through the total nearest-neighbour coordination number), appears near-constant across a wide range of densities and site charges. Furthermore,totalscattering andtotalpair distribution functions also show few changes as a function of either density or site charge. Variation of the site charges directly controls the level of site (rather than topological) disorder meaning that although total pair functions may be near-constant, the underlying partial contributions may be very different. Direct contact is made with both experiment and (more recent) density-functional theory-based modelling work.
期刊介绍:
Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.